possible FAILURE: check cytosine.out.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/cytosine 99,100c99,100 < NSTEP = 2 TIME(PS) = 5420.004 TEMP(K) = 300.46 PRESS = -32.0 < Etot = -608.0823 EKtot = 1060.4055 EPtot = -1668.4878 --- > NSTEP = 2 TIME(PS) = 5420.004 TEMP(K) = 300.49 PRESS = 33.2 > Etot = -664.1291 EKtot = 1060.4894 EPtot = -1724.6185 103,104c103,104 < EELEC = 12.8250 EHBOND = 0. RESTRAINT = 0. < EKCMT = 176.8830 VIRIAL = 199.4654 VOLUME = 32637.8239 --- > EELEC = -43.3058 EHBOND = 0. RESTRAINT = 0. > EKCMT = 176.8830 VIRIAL = 153.4667 VOLUME = 32637.8239 106c106 < Ewald error estimate: 0.1585E-1 --- > Ewald error estimate: 0.5985E+1 108,178c108,178 < NSTEP = 3 TIME(PS) = 5420.006 TEMP(K) = 298.91 PRESS = -54.7 < Etot = -607.7471 EKtot = 1054.9232 EPtot = -1662.6704 < BOND = 257.6045 ANGLE = 434.3006 DIHED = 3.4416 < 1-4 NB = 6.4851 1-4 EEL = -245.4908 VDWAALS = -2132.0824 < EELEC = 13.0710 EHBOND = 0. RESTRAINT = 0. < EKCMT = 176.8918 VIRIAL = 215.4703 VOLUME = 32637.3428 < Density = 1.5308 < Ewald error estimate: 0.2081E-1 < ------------------------------------------------------------------------------ < NSTEP = 4 TIME(PS) = 5420.008 TEMP(K) = 298.10 PRESS = -70.2 < Etot = -607.6787 EKtot = 1052.0778 EPtot = -1659.7565 < BOND = 252.2079 ANGLE = 445.3484 DIHED = 2.5296 < 1-4 NB = 6.3015 1-4 EEL = -245.9848 VDWAALS = -2133.2336 < EELEC = 13.0746 EHBOND = 0. RESTRAINT = 0. < EKCMT = 176.9393 VIRIAL = 226.4329 VOLUME = 32636.5313 < Density = 1.5308 < Ewald error estimate: 0.1638E-1 < ------------------------------------------------------------------------------ < NSTEP = 5 TIME(PS) = 5420.010 TEMP(K) = 297.74 PRESS = -78.8 < Etot = -607.8779 EKtot = 1050.8044 EPtot = -1658.6823 < BOND = 244.9682 ANGLE = 455.5782 DIHED = 2.0947 < 1-4 NB = 5.9953 1-4 EEL = -246.1749 VDWAALS = -2133.9261 < EELEC = 12.7824 EHBOND = 0. RESTRAINT = 0. < EKCMT = 177.0201 VIRIAL = 232.5254 VOLUME = 32635.4944 < Density = 1.5309 < Ewald error estimate: 0.1657E-1 < ------------------------------------------------------------------------------ < NSTEP = 6 TIME(PS) = 5420.012 TEMP(K) = 296.31 PRESS = -81.3 < Etot = -607.9411 EKtot = 1045.7375 EPtot = -1653.6786 < BOND = 242.4051 ANGLE = 464.2431 DIHED = 2.1805 < 1-4 NB = 5.6742 1-4 EEL = -246.0722 VDWAALS = -2134.3964 < EELEC = 12.2871 EHBOND = 0. RESTRAINT = 0. < EKCMT = 177.1300 VIRIAL = 234.4430 VOLUME = 32634.3332 < Density = 1.5309 < Ewald error estimate: 0.1256E-1 < ------------------------------------------------------------------------------ < NSTEP = 7 TIME(PS) = 5420.014 TEMP(K) = 293.42 PRESS = -77.2 < Etot = -607.4191 EKtot = 1035.5438 EPtot = -1642.9629 < BOND = 246.3437 ANGLE = 471.2033 DIHED = 2.5074 < 1-4 NB = 5.3822 1-4 EEL = -245.7140 VDWAALS = -2134.4457 < EELEC = 11.7603 EHBOND = 0. RESTRAINT = 0. < EKCMT = 177.2710 VIRIAL = 231.6404 VOLUME = 32633.1348 < Density = 1.5310 < Ewald error estimate: 0.1380E-1 < ------------------------------------------------------------------------------ < NSTEP = 8 TIME(PS) = 5420.016 TEMP(K) = 290.46 PRESS = -66.7 < Etot = -606.8525 EKtot = 1025.1183 EPtot = -1631.9708 < BOND = 253.5630 ANGLE = 474.5041 DIHED = 2.7968 < 1-4 NB = 5.1571 1-4 EEL = -245.1712 VDWAALS = -2134.2219 < EELEC = 11.4013 EHBOND = 0. RESTRAINT = 0. < EKCMT = 177.4437 VIRIAL = 224.4546 VOLUME = 32631.9971 < Density = 1.5310 < Ewald error estimate: 0.1609E-1 < ------------------------------------------------------------------------------ < NSTEP = 9 TIME(PS) = 5420.018 TEMP(K) = 288.83 PRESS = -50.2 < Etot = -606.5702 EKtot = 1019.3373 EPtot = -1625.9075 < BOND = 260.6993 ANGLE = 472.1354 DIHED = 3.0828 < 1-4 NB = 5.0731 1-4 EEL = -244.5342 VDWAALS = -2133.7280 < EELEC = 11.3641 EHBOND = 0. RESTRAINT = 0. < EKCMT = 177.6405 VIRIAL = 213.0152 VOLUME = 32631.0115 < Density = 1.5311 < Ewald error estimate: 0.7343E-2 < ------------------------------------------------------------------------------ < NSTEP = 10 TIME(PS) = 5420.020 TEMP(K) = 288.60 PRESS = -30.9 < Etot = -606.2668 EKtot = 1018.5571 EPtot = -1624.8239 < BOND = 266.4901 ANGLE = 465.0996 DIHED = 3.5808 < 1-4 NB = 5.1989 1-4 EEL = -243.8800 VDWAALS = -2133.0092 < EELEC = 11.6959 EHBOND = 0. RESTRAINT = 0. < EKCMT = 177.8505 VIRIAL = 199.5955 VOLUME = 32630.2662 < Density = 1.5311 < Ewald error estimate: 0.1246E-1 --- > NSTEP = 3 TIME(PS) = 5420.006 TEMP(K) = 298.84 PRESS = 9.1 > Etot = -663.7662 EKtot = 1054.6810 EPtot = -1718.4472 > BOND = 257.6752 ANGLE = 434.6205 DIHED = 3.4339 > 1-4 NB = 6.4884 1-4 EEL = -245.4707 VDWAALS = -2132.0795 > EELEC = -43.1151 EHBOND = 0. RESTRAINT = 0. > EKCMT = 176.8847 VIRIAL = 170.4710 VOLUME = 32638.2930 > Density = 1.5307 > Ewald error estimate: 0.6026E+1 > ------------------------------------------------------------------------------ > NSTEP = 4 TIME(PS) = 5420.008 TEMP(K) = 297.88 PRESS = -7.5 > Etot = -663.6481 EKtot = 1051.2970 EPtot = -1714.9451 > BOND = 252.3136 ANGLE = 446.0508 DIHED = 2.5159 > 1-4 NB = 6.3087 1-4 EEL = -245.9260 VDWAALS = -2133.2183 > EELEC = -42.9898 EHBOND = 0. RESTRAINT = 0. > EKCMT = 176.9254 VIRIAL = 182.2272 VOLUME = 32638.4109 > Density = 1.5307 > Ewald error estimate: 0.6053E+1 > ------------------------------------------------------------------------------ > NSTEP = 5 TIME(PS) = 5420.010 TEMP(K) = 297.45 PRESS = -17.1 > Etot = -663.8407 EKtot = 1049.7776 EPtot = -1713.6183 > BOND = 244.9173 ANGLE = 456.3819 DIHED = 2.0888 > 1-4 NB = 6.0021 1-4 EEL = -246.0656 VDWAALS = -2133.9194 > EELEC = -43.0234 EHBOND = 0. RESTRAINT = 0. > EKCMT = 176.9996 VIRIAL = 189.0406 VOLUME = 32638.2868 > Density = 1.5307 > Ewald error estimate: 0.6047E+1 > ------------------------------------------------------------------------------ > NSTEP = 6 TIME(PS) = 5420.012 TEMP(K) = 296.09 PRESS = -20.5 > Etot = -663.8907 EKtot = 1044.9621 EPtot = -1708.8528 > BOND = 242.0618 ANGLE = 464.6928 DIHED = 2.2025 > 1-4 NB = 5.6745 1-4 EEL = -245.9120 VDWAALS = -2134.3561 > EELEC = -43.2163 EHBOND = 0. RESTRAINT = 0. > EKCMT = 177.1024 VIRIAL = 191.5470 VOLUME = 32638.0235 > Density = 1.5307 > Ewald error estimate: 0.6013E+1 > ------------------------------------------------------------------------------ > NSTEP = 7 TIME(PS) = 5420.014 TEMP(K) = 293.34 PRESS = -17.4 > Etot = -663.3848 EKtot = 1035.2637 EPtot = -1698.6485 > BOND = 245.8354 ANGLE = 470.9559 DIHED = 2.5737 > 1-4 NB = 5.3722 1-4 EEL = -245.5154 VDWAALS = -2134.3886 > EELEC = -43.4816 EHBOND = 0. RESTRAINT = 0. > EKCMT = 177.2350 VIRIAL = 189.5088 VOLUME = 32637.7105 > Density = 1.5308 > Ewald error estimate: 0.5965E+1 > ------------------------------------------------------------------------------ > NSTEP = 8 TIME(PS) = 5420.016 TEMP(K) = 290.47 PRESS = -8.5 > Etot = -662.8584 EKtot = 1025.1570 EPtot = -1688.0154 > BOND = 253.1877 ANGLE = 473.5705 DIHED = 2.9099 > 1-4 NB = 5.1349 1-4 EEL = -244.9573 VDWAALS = -2134.1906 > EELEC = -43.6705 EHBOND = 0. RESTRAINT = 0. > EKCMT = 177.3973 VIRIAL = 183.3641 VOLUME = 32637.4424 > Density = 1.5308 > Ewald error estimate: 0.5932E+1 > ------------------------------------------------------------------------------ > NSTEP = 9 TIME(PS) = 5420.018 TEMP(K) = 288.81 PRESS = 6.4 > Etot = -662.5529 EKtot = 1019.2753 EPtot = -1681.8283 > BOND = 260.6687 ANGLE = 470.9310 DIHED = 3.2308 > 1-4 NB = 5.0385 1-4 EEL = -244.3361 VDWAALS = -2133.6755 > EELEC = -43.6856 EHBOND = 0. RESTRAINT = 0. > EKCMT = 177.5821 VIRIAL = 173.0777 VOLUME = 32637.3046 > Density = 1.5308 > Ewald error estimate: 0.5927E+1 > ------------------------------------------------------------------------------ > NSTEP = 10 TIME(PS) = 5420.020 TEMP(K) = 288.44 PRESS = 23.6 > Etot = -662.2397 EKtot = 1017.9907 EPtot = -1680.2304 > BOND = 266.8393 ANGLE = 464.2466 DIHED = 3.7472 > 1-4 NB = 5.1534 1-4 EEL = -243.7326 VDWAALS = -2132.9736 > EELEC = -43.5106 EHBOND = 0. RESTRAINT = 0. > EKCMT = 177.7793 VIRIAL = 161.1463 VOLUME = 32637.3830 > Density = 1.5308 > Ewald error estimate: 0.5953E+1 181,188c181,188 < NSTEP = 10 TIME(PS) = 5420.020 TEMP(K) = 295.40 PRESS = -54.8 < Etot = -607.4835 EKtot = 1042.5565 EPtot = -1650.0400 < BOND = 253.4080 ANGLE = 453.2658 DIHED = 3.1819 < 1-4 NB = 5.7876 1-4 EEL = -245.1458 VDWAALS = -2132.8097 < EELEC = 12.2722 EHBOND = 0. RESTRAINT = 0. < EKCMT = 177.1982 VIRIAL = 215.8015 VOLUME = 32634.5857 < Density = 1.5309 < Ewald error estimate: 0.1470E-1 --- > NSTEP = 10 TIME(PS) = 5420.020 TEMP(K) = 295.30 PRESS = -0.4 > Etot = -657.8710 EKtot = 1042.1954 EPtot = -1700.0664 > BOND = 253.3297 ANGLE = 453.1695 DIHED = 3.2308 > 1-4 NB = 5.7782 1-4 EEL = -245.0352 VDWAALS = -2132.7855 > EELEC = -37.7538 EHBOND = 0. RESTRAINT = 0. > EKCMT = 177.1701 VIRIAL = 177.4821 VOLUME = 32637.8601 > Density = 1.5308 > Ewald error estimate: 0.5392E+1 191,198c191,198 < NSTEP = 10 TIME(PS) = 5420.020 TEMP(K) = 4.51 PRESS = 23.8 < Etot = 0.6623 EKtot = 15.9032 EPtot = 16.5402 < BOND = 7.0545 ANGLE = 18.4469 DIHED = 0.9450 < 1-4 NB = 0.5288 1-4 EEL = 0.8515 VDWAALS = 1.8190 < EELEC = 0.6372 EHBOND = 0. RESTRAINT = 0. < EKCMT = 0.3264 VIRIAL = 16.7822 VOLUME = 2.7228 < Density = 0.0001 < Ewald error estimate: 0.3342E-2 --- > NSTEP = 10 TIME(PS) = 5420.020 TEMP(K) = 4.50 PRESS = 17.2 > Etot = 16.5013 EKtot = 15.8854 EPtot = 17.6482 > BOND = 7.2303 ANGLE = 18.1205 DIHED = 0.9425 > 1-4 NB = 0.5434 1-4 EEL = 0.8403 VDWAALS = 1.8043 > EELEC = 16.7398 EHBOND = 0. RESTRAINT = 0. > EKCMT = 0.3034 VIRIAL = 12.0727 VOLUME = 0.3792 > Density = 0. > Ewald error estimate: 0.1793E+1 --------------------------------------- possible FAILURE: check mdout.jar.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/jar 180c180 < EELEC = 79.1435 EGB = -2602.0110 RESTRAINT = 0.0815 --- > EELEC = 79.1435 EGB = -2602.0109 RESTRAINT = 0.0815 --------------------------------------- possible FAILURE: check les.gb1.diffcrd.out.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/LES_GB 89c89 < Etot = 36.2961 EKtot = 49.8695 EPtot = -13.5734 --- > Etot = 35.3923 EKtot = 49.8693 EPtot = -14.4771 92c92 < EELEC = -198.7843 EGB = -30.7819 RESTRAINT = 0. --- > EELEC = -198.7843 EGB = -31.6856 RESTRAINT = 0. 94,95c94,95 < NSTEP = 3 TIME(PS) = 1000010.000 TEMP(K) = 237.82 PRESS = 0. < Etot = 36.2779 EKtot = 49.8578 EPtot = -13.5799 --- > NSTEP = 3 TIME(PS) = 1000010.000 TEMP(K) = 237.81 PRESS = 0. > Etot = 35.3741 EKtot = 49.8573 EPtot = -14.4833 98c98 < EELEC = -198.7794 EGB = -30.7790 RESTRAINT = 0. --- > EELEC = -198.7794 EGB = -31.6823 RESTRAINT = 0. 100,101c100,101 < NSTEP = 4 TIME(PS) = 1000010.000 TEMP(K) = 237.72 PRESS = 0. < Etot = 36.2509 EKtot = 49.8369 EPtot = -13.5861 --- > NSTEP = 4 TIME(PS) = 1000010.000 TEMP(K) = 237.71 PRESS = 0. > Etot = 35.3471 EKtot = 49.8362 EPtot = -14.4891 104c104 < EELEC = -198.7746 EGB = -30.7761 RESTRAINT = 0. --- > EELEC = -198.7746 EGB = -31.6791 RESTRAINT = 0. 107c107 < Etot = 36.3133 EKtot = 49.9054 EPtot = -13.5921 --- > Etot = 35.4095 EKtot = 49.9044 EPtot = -14.4949 110c110 < EELEC = -198.7699 EGB = -30.7731 RESTRAINT = 0. --- > EELEC = -198.7698 EGB = -31.6759 RESTRAINT = 0. 113c113 < Etot = 36.3681 EKtot = 49.9661 EPtot = -13.5980 --- > Etot = 35.4643 EKtot = 49.9648 EPtot = -14.5005 116c116 < EELEC = -198.7651 EGB = -30.7702 RESTRAINT = 0. --- > EELEC = -198.7651 EGB = -31.6727 RESTRAINT = 0. 119,120c119,120 < Etot = 36.3564 EKtot = 49.9601 EPtot = -13.6037 < BOND = 16.4994 ANGLE = 21.5725 DIHED = 35.5612 --- > Etot = 35.4526 EKtot = 49.9585 EPtot = -14.5059 > BOND = 16.4994 ANGLE = 21.5724 DIHED = 35.5612 122c122 < EELEC = -198.7603 EGB = -30.7673 RESTRAINT = 0. --- > EELEC = -198.7603 EGB = -31.6695 RESTRAINT = 0. 124,125c124,125 < NSTEP = 8 TIME(PS) = 1000010.000 TEMP(K) = 238.22 PRESS = 0. < Etot = 36.3325 EKtot = 49.9418 EPtot = -13.6093 --- > NSTEP = 8 TIME(PS) = 1000010.000 TEMP(K) = 238.21 PRESS = 0. > Etot = 35.4287 EKtot = 49.9399 EPtot = -14.5112 128c128 < EELEC = -198.7555 EGB = -30.7644 RESTRAINT = 0. --- > EELEC = -198.7555 EGB = -31.6662 RESTRAINT = 0. 130,132c130,132 < NSTEP = 9 TIME(PS) = 1000010.000 TEMP(K) = 238.33 PRESS = 0. < Etot = 36.3514 EKtot = 49.9659 EPtot = -13.6145 < BOND = 16.4736 ANGLE = 21.5902 DIHED = 35.5567 --- > NSTEP = 9 TIME(PS) = 1000010.000 TEMP(K) = 238.32 PRESS = 0. > Etot = 35.4476 EKtot = 49.9638 EPtot = -14.5162 > BOND = 16.4736 ANGLE = 21.5901 DIHED = 35.5567 134c134 < EELEC = -198.7507 EGB = -30.7614 RESTRAINT = 0. --- > EELEC = -198.7507 EGB = -31.6630 RESTRAINT = 0. 136,138c136,138 < NSTEP = 10 TIME(PS) = 1000010.000 TEMP(K) = 238.61 PRESS = 0. < Etot = 36.4037 EKtot = 50.0234 EPtot = -13.6197 < BOND = 16.4605 ANGLE = 21.5996 DIHED = 35.5545 --- > NSTEP = 10 TIME(PS) = 1000010.000 TEMP(K) = 238.59 PRESS = 0. > Etot = 35.4999 EKtot = 50.0210 EPtot = -14.5211 > BOND = 16.4605 ANGLE = 21.5995 DIHED = 35.5545 140c140 < EELEC = -198.7459 EGB = -30.7584 RESTRAINT = 0. --- > EELEC = -198.7459 EGB = -31.6598 RESTRAINT = 0. 144c144 < Etot = 36.3279 EKtot = 49.9223 EPtot = -13.5944 --- > Etot = 35.5145 EKtot = 49.9211 EPtot = -14.4066 147c147 < EELEC = -198.7675 EGB = -30.7717 RESTRAINT = 0. --- > EELEC = -198.7675 EGB = -31.5839 RESTRAINT = 0. 150,151c150,151 < NSTEP = 10 TIME(PS) = 1000010.000 TEMP(K) = 0.27 PRESS = 0. < Etot = 0.0429 EKtot = 0.0558 EPtot = 0.0169 --- > NSTEP = 10 TIME(PS) = 1000010.000 TEMP(K) = 0.26 PRESS = 0. > Etot = 0.2748 EKtot = 0.0551 EPtot = 0.2802 153,154c153,154 < 1-4 NB = 0.0054 1-4 EEL = 0.0123 VDWAALS = 0.0021 < EELEC = 0.0138 EGB = 0.0084 RESTRAINT = 0. --- > 1-4 NB = 0.0054 1-4 EEL = 0.0124 VDWAALS = 0.0021 > EELEC = 0.0138 EGB = 0.2665 RESTRAINT = 0. --------------------------------------- possible FAILURE: check les.gb1.samecrd.out.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/LES_GB 84,85c84,85 < NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.93 PRESS = 0. < Etot = -27.5622 EKtot = 0.8587 EPtot = -28.4209 --- > NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.90 PRESS = 0. > Etot = -28.6584 EKtot = 0.8551 EPtot = -29.5136 88c88 < EELEC = -202.3138 EGB = -28.3112 RESTRAINT = 0. --- > EELEC = -202.3138 EGB = -29.4038 RESTRAINT = 0. 90,136c90,136 < NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 30.02 PRESS = 0. < Etot = -27.5946 EKtot = 3.2513 EPtot = -30.8460 < BOND = 5.1740 ANGLE = 16.7959 DIHED = 32.3350 < 1-4 NB = 7.0769 1-4 EEL = 141.5543 VDWAALS = -3.0809 < EELEC = -202.4068 EGB = -28.2944 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 61.65 PRESS = 0. < Etot = -27.6391 EKtot = 6.6766 EPtot = -34.3157 < BOND = 4.4969 ANGLE = 14.4071 DIHED = 31.8826 < 1-4 NB = 7.0491 1-4 EEL = 141.8082 VDWAALS = -3.1360 < EELEC = -202.5555 EGB = -28.2682 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 96.46 PRESS = 0. < Etot = -27.6843 EKtot = 10.4467 EPtot = -38.1311 < BOND = 3.7870 ANGLE = 11.8227 DIHED = 31.3000 < 1-4 NB = 7.0192 1-4 EEL = 142.1349 VDWAALS = -3.2086 < EELEC = -202.7512 EGB = -28.2350 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 127.99 PRESS = 0. < Etot = -27.7195 EKtot = 13.8621 EPtot = -41.5816 < BOND = 3.1936 ANGLE = 9.5645 DIHED = 30.6322 < 1-4 NB = 6.9927 1-4 EEL = 142.5100 VDWAALS = -3.2944 < EELEC = -202.9821 EGB = -28.1980 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 151.22 PRESS = 0. < Etot = -27.7373 EKtot = 16.3777 EPtot = -44.1150 < BOND = 2.8167 ANGLE = 8.0405 DIHED = 29.9309 < 1-4 NB = 6.9733 1-4 EEL = 142.9081 VDWAALS = -3.3892 < EELEC = -203.2348 EGB = -28.1605 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 163.57 PRESS = 0. < Etot = -27.7358 EKtot = 17.7148 EPtot = -45.4506 < BOND = 2.6838 ANGLE = 7.4583 DIHED = 29.2499 < 1-4 NB = 6.9616 1-4 EEL = 143.3051 VDWAALS = -3.4884 < EELEC = -203.4947 EGB = -28.1261 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 165.20 PRESS = 0. < Etot = -27.7184 EKtot = 17.8911 EPtot = -45.6095 < BOND = 2.7513 ANGLE = 7.7958 DIHED = 28.6415 < 1-4 NB = 6.9553 1-4 EEL = 143.6800 VDWAALS = -3.5877 < EELEC = -203.7477 EGB = -28.0980 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 158.54 PRESS = 0. < Etot = -27.6921 EKtot = 17.1701 EPtot = -44.8622 < BOND = 2.9277 ANGLE = 8.8339 DIHED = 28.1527 < 1-4 NB = 6.9499 1-4 EEL = 144.0162 VDWAALS = -3.6828 < EELEC = -203.9809 EGB = -28.0788 RESTRAINT = 0. --- > NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 29.84 PRESS = 0. > Etot = -28.6905 EKtot = 3.2318 EPtot = -31.9223 > BOND = 5.1752 ANGLE = 16.8023 DIHED = 32.3353 > 1-4 NB = 7.0768 1-4 EEL = 141.5520 VDWAALS = -3.0811 > EELEC = -202.4053 EGB = -29.3775 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 61.26 PRESS = 0. > Etot = -28.7344 EKtot = 6.6347 EPtot = -35.3691 > BOND = 4.4994 ANGLE = 14.4224 DIHED = 31.8835 > 1-4 NB = 7.0488 1-4 EEL = 141.8018 VDWAALS = -3.1367 > EELEC = -202.5513 EGB = -29.3370 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 95.88 PRESS = 0. > Etot = -28.7791 EKtot = 10.3842 EPtot = -39.1634 > BOND = 3.7892 ANGLE = 11.8442 DIHED = 31.3014 > 1-4 NB = 7.0186 1-4 EEL = 142.1227 VDWAALS = -3.2098 > EELEC = -202.7433 EGB = -29.2865 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 127.31 PRESS = 0. > Etot = -28.8140 EKtot = 13.7881 EPtot = -42.6021 > BOND = 3.1928 ANGLE = 9.5849 DIHED = 30.6343 > 1-4 NB = 6.9918 1-4 EEL = 142.4912 VDWAALS = -3.2964 > EELEC = -202.9699 EGB = -29.2309 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 150.55 PRESS = 0. > Etot = -28.8319 EKtot = 16.3051 EPtot = -45.1370 > BOND = 2.8100 ANGLE = 8.0508 DIHED = 29.9335 > 1-4 NB = 6.9717 1-4 EEL = 142.8823 VDWAALS = -3.3919 > EELEC = -203.2180 EGB = -29.1755 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 163.02 PRESS = 0. > Etot = -28.8307 EKtot = 17.6557 EPtot = -46.4865 > BOND = 2.6693 ANGLE = 7.4507 DIHED = 29.2525 > 1-4 NB = 6.9593 1-4 EEL = 143.2725 VDWAALS = -3.4919 > EELEC = -203.4736 EGB = -29.1253 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 164.84 PRESS = 0. > Etot = -28.8138 EKtot = 17.8527 EPtot = -46.6664 > BOND = 2.7289 ANGLE = 7.7672 DIHED = 28.6438 > 1-4 NB = 6.9521 1-4 EEL = 143.6412 VDWAALS = -3.5919 > EELEC = -203.7229 EGB = -29.0849 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 158.38 PRESS = 0. > Etot = -28.7879 EKtot = 17.1527 EPtot = -45.9406 > BOND = 2.8998 ANGLE = 8.7866 DIHED = 28.1539 > 1-4 NB = 6.9456 1-4 EEL = 143.9722 VDWAALS = -3.6878 > EELEC = -203.9534 EGB = -29.0576 RESTRAINT = 0. 139,143c139,143 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 96.26 PRESS = 0. < Etot = -27.6633 EKtot = 10.4250 EPtot = -38.0883 < BOND = 3.9329 ANGLE = 12.2282 DIHED = 30.7466 < 1-4 NB = 7.0178 1-4 EEL = 142.4647 VDWAALS = -3.2949 < EELEC = -202.9750 EGB = -28.2087 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 95.90 PRESS = 0. > Etot = -28.6490 EKtot = 10.3861 EPtot = -39.0351 > BOND = 3.9263 ANGLE = 12.2272 DIHED = 30.7480 > 1-4 NB = 7.0165 1-4 EEL = 142.4467 VDWAALS = -3.2968 > EELEC = -202.9634 EGB = -29.1396 RESTRAINT = 0. 146,150c146,150 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 63.12 PRESS = 0. < Etot = 0.0683 EKtot = 6.8361 EPtot = 6.9020 < BOND = 1.1938 ANGLE = 4.3636 DIHED = 1.6002 < 1-4 NB = 0.0569 1-4 EEL = 0.9261 VDWAALS = 0.2215 < EELEC = 0.5842 EGB = 0.0849 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 62.96 PRESS = 0. > Etot = 0.3708 EKtot = 6.8187 EPtot = 7.0570 > BOND = 1.2008 ANGLE = 4.3700 DIHED = 1.5995 > 1-4 NB = 0.0582 1-4 EEL = 0.9105 VDWAALS = 0.2232 > EELEC = 0.5743 EGB = 0.2972 RESTRAINT = 0. --------------------------------------- possible FAILURE: check les.gb5.samecrd.out.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/LES_GB 84,85c84,85 < NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.95 PRESS = 0. < Etot = -28.1445 EKtot = 0.8611 EPtot = -29.0056 --- > NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.91 PRESS = 0. > Etot = -29.3327 EKtot = 0.8562 EPtot = -30.1889 88c88 < EELEC = -202.3142 EGB = -28.8947 RESTRAINT = 0. --- > EELEC = -202.3142 EGB = -30.0780 RESTRAINT = 0. 90,136c90,136 < NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 30.10 PRESS = 0. < Etot = -28.1770 EKtot = 3.2603 EPtot = -31.4373 < BOND = 5.1771 ANGLE = 16.7870 DIHED = 32.3333 < 1-4 NB = 7.0767 1-4 EEL = 141.5597 VDWAALS = -3.0812 < EELEC = -202.4082 EGB = -28.8818 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 61.81 PRESS = 0. < Etot = -28.2217 EKtot = 6.6937 EPtot = -34.9154 < BOND = 4.5033 ANGLE = 14.3899 DIHED = 31.8791 < 1-4 NB = 7.0486 1-4 EEL = 141.8198 VDWAALS = -3.1368 < EELEC = -202.5585 EGB = -28.8609 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 96.68 PRESS = 0. < Etot = -28.2671 EKtot = 10.4708 EPtot = -38.7378 < BOND = 3.7968 ANGLE = 11.7976 DIHED = 31.2943 < 1-4 NB = 7.0183 1-4 EEL = 142.1540 VDWAALS = -3.2098 < EELEC = -202.7559 EGB = -28.8333 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 128.25 PRESS = 0. < Etot = -28.3023 EKtot = 13.8895 EPtot = -42.1918 < BOND = 3.2065 ANGLE = 9.5336 DIHED = 30.6248 < 1-4 NB = 6.9913 1-4 EEL = 142.5374 VDWAALS = -3.2962 < EELEC = -202.9884 EGB = -28.8009 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 151.47 PRESS = 0. < Etot = -28.3200 EKtot = 16.4041 EPtot = -44.7242 < BOND = 2.8320 ANGLE = 8.0064 DIHED = 29.9224 < 1-4 NB = 6.9712 1-4 EEL = 142.9436 VDWAALS = -3.3915 < EELEC = -203.2419 EGB = -28.7663 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 163.77 PRESS = 0. < Etot = -28.3184 EKtot = 17.7365 EPtot = -46.0549 < BOND = 2.7009 ANGLE = 7.4217 DIHED = 29.2415 < 1-4 NB = 6.9586 1-4 EEL = 143.3477 VDWAALS = -3.4912 < EELEC = -203.5016 EGB = -28.7325 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 165.33 PRESS = 0. < Etot = -28.3009 EKtot = 17.9061 EPtot = -46.2070 < BOND = 2.7699 ANGLE = 7.7551 DIHED = 28.6351 < 1-4 NB = 6.9515 1-4 EEL = 143.7278 VDWAALS = -3.5908 < EELEC = -203.7528 EGB = -28.7027 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 158.62 PRESS = 0. < Etot = -28.2745 EKtot = 17.1784 EPtot = -45.4529 < BOND = 2.9486 ANGLE = 8.7848 DIHED = 28.1501 < 1-4 NB = 6.9452 1-4 EEL = 144.0670 VDWAALS = -3.6863 < EELEC = -203.9824 EGB = -28.6797 RESTRAINT = 0. --- > NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 29.85 PRESS = 0. > Etot = -29.3648 EKtot = 3.2330 EPtot = -32.5978 > BOND = 5.1784 ANGLE = 16.7958 DIHED = 32.3338 > 1-4 NB = 7.0768 1-4 EEL = 141.5566 VDWAALS = -3.0813 > EELEC = -202.4064 EGB = -30.0515 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 61.27 PRESS = 0. > Etot = -29.4087 EKtot = 6.6351 EPtot = -36.0438 > BOND = 4.5057 ANGLE = 14.4109 DIHED = 31.8805 > 1-4 NB = 7.0488 1-4 EEL = 141.8109 VDWAALS = -3.1371 > EELEC = -202.5532 EGB = -30.0104 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 95.87 PRESS = 0. > Etot = -29.4534 EKtot = 10.3831 EPtot = -39.8365 > BOND = 3.7984 ANGLE = 11.8268 DIHED = 31.2969 > 1-4 NB = 7.0186 1-4 EEL = 142.1373 VDWAALS = -3.2103 > EELEC = -202.7460 EGB = -29.9583 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 127.28 PRESS = 0. > Etot = -29.4883 EKtot = 13.7851 EPtot = -43.2734 > BOND = 3.2040 ANGLE = 9.5609 DIHED = 30.6284 > 1-4 NB = 6.9916 1-4 EEL = 142.5118 VDWAALS = -3.2970 > EELEC = -202.9732 EGB = -29.8998 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 150.51 PRESS = 0. > Etot = -29.5062 EKtot = 16.3001 EPtot = -45.8062 > BOND = 2.8220 ANGLE = 8.0190 DIHED = 29.9268 > 1-4 NB = 6.9714 1-4 EEL = 142.9086 VDWAALS = -3.3927 > EELEC = -203.2214 EGB = -29.8399 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 162.96 PRESS = 0. > Etot = -29.5050 EKtot = 17.6484 EPtot = -47.1535 > BOND = 2.6814 ANGLE = 7.4096 DIHED = 29.2460 > 1-4 NB = 6.9587 1-4 EEL = 143.3037 VDWAALS = -3.4928 > EELEC = -203.4763 EGB = -29.7838 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 164.75 PRESS = 0. > Etot = -29.4881 EKtot = 17.8428 EPtot = -47.3308 > BOND = 2.7414 ANGLE = 7.7144 DIHED = 28.6388 > 1-4 NB = 6.9512 1-4 EEL = 143.6759 VDWAALS = -3.5929 > EELEC = -203.7236 EGB = -29.7360 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 158.26 PRESS = 0. > Etot = -29.4622 EKtot = 17.1394 EPtot = -46.6016 > BOND = 2.9139 ANGLE = 8.7197 DIHED = 28.1520 > 1-4 NB = 6.9444 1-4 EEL = 144.0086 VDWAALS = -3.6889 > EELEC = -203.9508 EGB = -29.7006 RESTRAINT = 0. 139,143c139,143 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 96.40 PRESS = 0. < Etot = -28.2458 EKtot = 10.4401 EPtot = -38.6860 < BOND = 3.9434 ANGLE = 12.2037 DIHED = 30.7421 < 1-4 NB = 7.0162 1-4 EEL = 142.4889 VDWAALS = -3.2965 < EELEC = -202.9786 EGB = -28.8052 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 95.87 PRESS = 0. > Etot = -29.3141 EKtot = 10.3824 EPtot = -39.6965 > BOND = 3.9344 ANGLE = 12.2018 DIHED = 30.7444 > 1-4 NB = 7.0162 1-4 EEL = 142.4646 VDWAALS = -3.2974 > EELEC = -202.9647 EGB = -29.7957 RESTRAINT = 0. 146,150c146,150 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 63.18 PRESS = 0. < Etot = 0.0685 EKtot = 6.8423 EPtot = 6.9084 < BOND = 1.1868 ANGLE = 4.3788 DIHED = 1.6021 < 1-4 NB = 0.0584 1-4 EEL = 0.9444 VDWAALS = 0.2227 < EELEC = 0.5855 EGB = 0.0772 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 62.92 PRESS = 0. > Etot = 0.3981 EKtot = 6.8146 EPtot = 7.0680 > BOND = 1.1959 ANGLE = 4.3882 DIHED = 1.6008 > 1-4 NB = 0.0585 1-4 EEL = 0.9235 VDWAALS = 0.2236 > EELEC = 0.5739 EGB = 0.3236 RESTRAINT = 0. --------------------------------------- possible FAILURE: check les.gb7.samecrd.out.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/LES_GB 85,86c85,86 < NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.91 PRESS = 0. < Etot = -27.4582 EKtot = 0.8568 EPtot = -28.3150 --- > NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.89 PRESS = 0. > Etot = -27.9747 EKtot = 0.8549 EPtot = -28.8296 89c89 < EELEC = -202.3135 EGB = -28.2060 RESTRAINT = 0. --- > EELEC = -202.3135 EGB = -28.7205 RESTRAINT = 0. 91,137c91,137 < NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 29.96 PRESS = 0. < Etot = -27.4905 EKtot = 3.2444 EPtot = -30.7349 < BOND = 5.1722 ANGLE = 16.8009 DIHED = 32.3347 < 1-4 NB = 7.0777 1-4 EEL = 141.5501 VDWAALS = -3.0793 < EELEC = -202.4058 EGB = -28.1855 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 61.52 PRESS = 0. < Etot = -27.5349 EKtot = 6.6630 EPtot = -34.1979 < BOND = 4.4928 ANGLE = 14.4167 DIHED = 31.8819 < 1-4 NB = 7.0510 1-4 EEL = 141.7992 VDWAALS = -3.1325 < EELEC = -202.5535 EGB = -28.1536 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 96.28 PRESS = 0. < Etot = -27.5800 EKtot = 10.4269 EPtot = -38.0069 < BOND = 3.7797 ANGLE = 11.8362 DIHED = 31.2988 < 1-4 NB = 7.0227 1-4 EEL = 142.1196 VDWAALS = -3.2027 < EELEC = -202.7479 EGB = -28.1133 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 127.77 PRESS = 0. < Etot = -27.6152 EKtot = 13.8377 EPtot = -41.4529 < BOND = 3.1824 ANGLE = 9.5799 DIHED = 30.6307 < 1-4 NB = 6.9983 1-4 EEL = 142.4877 VDWAALS = -3.2859 < EELEC = -202.9779 EGB = -28.0682 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 150.97 PRESS = 0. < Etot = -27.6330 EKtot = 16.3507 EPtot = -43.9837 < BOND = 2.8014 ANGLE = 8.0560 DIHED = 29.9292 < 1-4 NB = 6.9815 1-4 EEL = 142.8786 VDWAALS = -3.3780 < EELEC = -203.2300 EGB = -28.0224 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 163.30 PRESS = 0. < Etot = -27.6316 EKtot = 17.6862 EPtot = -45.3178 < BOND = 2.6646 ANGLE = 7.4725 DIHED = 29.2484 < 1-4 NB = 6.9728 1-4 EEL = 143.2686 VDWAALS = -3.4746 < EELEC = -203.4902 EGB = -27.9800 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 164.91 PRESS = 0. < Etot = -27.6143 EKtot = 17.8605 EPtot = -45.4749 < BOND = 2.7290 ANGLE = 7.8089 DIHED = 28.6408 < 1-4 NB = 6.9699 1-4 EEL = 143.6372 VDWAALS = -3.5714 < EELEC = -203.7444 EGB = -27.9448 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 158.22 PRESS = 0. < Etot = -27.5881 EKtot = 17.1356 EPtot = -44.7236 < BOND = 2.9036 ANGLE = 8.8475 DIHED = 28.1535 < 1-4 NB = 6.9681 1-4 EEL = 143.9684 VDWAALS = -3.6646 < EELEC = -203.9802 EGB = -27.9198 RESTRAINT = 0. --- > NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 29.86 PRESS = 0. > Etot = -28.0068 EKtot = 3.2341 EPtot = -31.2409 > BOND = 5.1727 ANGLE = 16.8043 DIHED = 32.3349 > 1-4 NB = 7.0778 1-4 EEL = 141.5488 VDWAALS = -3.0793 > EELEC = -202.4051 EGB = -28.6950 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 61.32 PRESS = 0. > Etot = -28.0509 EKtot = 6.6407 EPtot = -34.6916 > BOND = 4.4937 ANGLE = 14.4249 DIHED = 31.8826 > 1-4 NB = 7.0511 1-4 EEL = 141.7955 VDWAALS = -3.1327 > EELEC = -202.5514 EGB = -28.6554 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 95.96 PRESS = 0. > Etot = -28.0958 EKtot = 10.3928 EPtot = -38.4886 > BOND = 3.7802 ANGLE = 11.8483 DIHED = 31.3000 > 1-4 NB = 7.0229 1-4 EEL = 142.1127 VDWAALS = -3.2031 > EELEC = -202.7440 EGB = -28.6056 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 127.38 PRESS = 0. > Etot = -28.1308 EKtot = 13.7958 EPtot = -41.9265 > BOND = 3.1812 ANGLE = 9.5927 DIHED = 30.6324 > 1-4 NB = 6.9986 1-4 EEL = 142.4770 VDWAALS = -3.2865 > EELEC = -202.9719 EGB = -28.5501 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 150.57 PRESS = 0. > Etot = -28.1486 EKtot = 16.3071 EPtot = -44.4557 > BOND = 2.7972 ANGLE = 8.0650 DIHED = 29.9312 > 1-4 NB = 6.9818 1-4 EEL = 142.8638 VDWAALS = -3.3789 > EELEC = -203.2218 EGB = -28.4939 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 162.95 PRESS = 0. > Etot = -28.1473 EKtot = 17.6473 EPtot = -45.7946 > BOND = 2.6564 ANGLE = 7.4737 DIHED = 29.2503 > 1-4 NB = 6.9729 1-4 EEL = 143.2498 VDWAALS = -3.4758 > EELEC = -203.4800 EGB = -28.4420 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 164.64 PRESS = 0. > Etot = -28.1302 EKtot = 17.8307 EPtot = -45.9609 > BOND = 2.7167 ANGLE = 7.7998 DIHED = 28.6422 > 1-4 NB = 6.9697 1-4 EEL = 143.6148 VDWAALS = -3.5730 > EELEC = -203.7327 EGB = -28.3986 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 158.04 PRESS = 0. > Etot = -28.1041 EKtot = 17.1166 EPtot = -45.2207 > BOND = 2.8883 ANGLE = 8.8280 DIHED = 28.1540 > 1-4 NB = 6.9674 1-4 EEL = 143.9429 VDWAALS = -3.6665 > EELEC = -203.9675 EGB = -28.3674 RESTRAINT = 0. 140,144c140,144 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 96.09 PRESS = 0. < Etot = -27.5591 EKtot = 10.4063 EPtot = -37.9654 < BOND = 3.9223 ANGLE = 12.2383 DIHED = 30.7459 < 1-4 NB = 7.0243 1-4 EEL = 142.4439 VDWAALS = -3.2870 < EELEC = -202.9726 EGB = -28.0807 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 95.86 PRESS = 0. > Etot = -28.0235 EKtot = 10.3821 EPtot = -38.4055 > BOND = 3.9184 ANGLE = 12.2401 DIHED = 30.7469 > 1-4 NB = 7.0243 1-4 EEL = 142.4335 VDWAALS = -3.2876 > EELEC = -202.9670 EGB = -28.5142 RESTRAINT = 0. 147,151c147,151 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 63.01 PRESS = 0. < Etot = 0.0682 EKtot = 6.8244 EPtot = 6.8903 < BOND = 1.2018 ANGLE = 4.3583 DIHED = 1.6003 < 1-4 NB = 0.0514 1-4 EEL = 0.9093 VDWAALS = 0.2151 < EELEC = 0.5834 EGB = 0.1042 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 62.90 PRESS = 0. > Etot = 0.2007 EKtot = 6.8118 EPtot = 6.9575 > BOND = 1.2057 ANGLE = 4.3596 DIHED = 1.5999 > 1-4 NB = 0.0515 1-4 EEL = 0.9003 VDWAALS = 0.2158 > EELEC = 0.5788 EGB = 0.1537 RESTRAINT = 0. --------------------------------------- possible FAILURE: check les.gb7.rdt.out.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/LES_GB 86,87c86,87 < NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.26 PRESS = 0. < Etot = -13.2980 EKtot = 1.4789 EPtot = -14.7768 --- > NSTEP = 2 TIME(PS) = 1000010.002 TEMP(K) = 7.27 PRESS = 0. > Etot = -13.5656 EKtot = 1.4806 EPtot = -15.0462 90c90 < EELEC = -198.8048 EGB = -30.4759 RESTRAINT = 0. --- > EELEC = -198.8048 EGB = -30.7453 RESTRAINT = 0. 92,138c92,138 < NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 26.98 PRESS = 0. < Etot = -13.3710 EKtot = 5.4946 EPtot = -18.8656 < BOND = 14.0583 ANGLE = 18.7743 DIHED = 35.2761 < 1-4 NB = 6.3921 1-4 EEL = 140.5872 VDWAALS = -4.6621 < EELEC = -198.8525 EGB = -30.4388 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 53.66 PRESS = 0. < Etot = -13.4445 EKtot = 10.9308 EPtot = -24.3753 < BOND = 11.5424 ANGLE = 16.1325 DIHED = 34.9252 < 1-4 NB = 6.3451 1-4 EEL = 140.6365 VDWAALS = -4.6629 < EELEC = -198.9350 EGB = -30.3589 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 80.32 PRESS = 0. < Etot = -13.5516 EKtot = 16.3595 EPtot = -29.9111 < BOND = 8.9829 ANGLE = 13.6390 DIHED = 34.4720 < 1-4 NB = 6.3012 1-4 EEL = 140.7117 VDWAALS = -4.6592 < EELEC = -199.0549 EGB = -30.3036 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 100.73 PRESS = 0. < Etot = -13.5971 EKtot = 20.5168 EPtot = -34.1138 < BOND = 6.9421 ANGLE = 11.9720 DIHED = 33.9475 < 1-4 NB = 6.2737 1-4 EEL = 140.8200 VDWAALS = -4.6473 < EELEC = -199.2144 EGB = -30.2074 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 111.42 PRESS = 0. < Etot = -13.5948 EKtot = 22.6950 EPtot = -36.2899 < BOND = 5.7406 ANGLE = 11.4807 DIHED = 33.3844 < 1-4 NB = 6.2711 1-4 EEL = 140.9712 VDWAALS = -4.6243 < EELEC = -199.4132 EGB = -30.1004 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 112.48 PRESS = 0. < Etot = -13.5518 EKtot = 22.9100 EPtot = -36.4618 < BOND = 5.3817 ANGLE = 12.0950 DIHED = 32.8162 < 1-4 NB = 6.2954 1-4 EEL = 141.1755 VDWAALS = -4.5884 < EELEC = -199.6484 EGB = -29.9888 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 107.00 PRESS = 0. < Etot = -13.4895 EKtot = 21.7948 EPtot = -35.2843 < BOND = 5.5955 ANGLE = 13.3937 DIHED = 32.2752 < 1-4 NB = 6.3422 1-4 EEL = 141.4417 VDWAALS = -4.5391 < EELEC = -199.9141 EGB = -29.8794 RESTRAINT = 0. < ------------------------------------------------------------------------------ < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 99.57 PRESS = 0. < Etot = -13.4337 EKtot = 20.2821 EPtot = -33.7158 < BOND = 5.9794 ANGLE = 14.7939 DIHED = 31.7922 < 1-4 NB = 6.4027 1-4 EEL = 141.7732 VDWAALS = -4.4778 < EELEC = -200.2017 EGB = -29.7776 RESTRAINT = 0. --- > NSTEP = 3 TIME(PS) = 1000010.003 TEMP(K) = 27.02 PRESS = 0. > Etot = -13.6383 EKtot = 5.5043 EPtot = -19.1426 > BOND = 14.0577 ANGLE = 18.7729 DIHED = 35.2760 > 1-4 NB = 6.3921 1-4 EEL = 140.5861 VDWAALS = -4.6621 > EELEC = -198.8518 EGB = -30.7134 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 4 TIME(PS) = 1000010.004 TEMP(K) = 53.77 PRESS = 0. > Etot = -13.7311 EKtot = 10.9519 EPtot = -24.6830 > BOND = 11.5408 ANGLE = 16.1309 DIHED = 34.9249 > 1-4 NB = 6.3452 1-4 EEL = 140.6331 VDWAALS = -4.6630 > EELEC = -198.9328 EGB = -30.6622 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 5 TIME(PS) = 1000010.005 TEMP(K) = 80.47 PRESS = 0. > Etot = -13.8374 EKtot = 16.3909 EPtot = -30.2283 > BOND = 8.9802 ANGLE = 13.6419 DIHED = 34.4715 > 1-4 NB = 6.3015 1-4 EEL = 140.7050 VDWAALS = -4.6592 > EELEC = -199.0508 EGB = -30.6185 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 6 TIME(PS) = 1000010.006 TEMP(K) = 100.91 PRESS = 0. > Etot = -13.8831 EKtot = 20.5536 EPtot = -34.4367 > BOND = 6.9385 ANGLE = 11.9870 DIHED = 33.9468 > 1-4 NB = 6.2742 1-4 EEL = 140.8090 VDWAALS = -4.6474 > EELEC = -199.2077 EGB = -30.5371 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 7 TIME(PS) = 1000010.007 TEMP(K) = 111.59 PRESS = 0. > Etot = -13.8808 EKtot = 22.7303 EPtot = -36.6111 > BOND = 5.7364 ANGLE = 11.5160 DIHED = 33.3837 > 1-4 NB = 6.2718 1-4 EEL = 140.9549 VDWAALS = -4.6245 > EELEC = -199.4037 EGB = -30.4458 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 8 TIME(PS) = 1000010.008 TEMP(K) = 112.61 PRESS = 0. > Etot = -13.8377 EKtot = 22.9371 EPtot = -36.7748 > BOND = 5.3767 ANGLE = 12.1568 DIHED = 32.8154 > 1-4 NB = 6.2963 1-4 EEL = 141.1534 VDWAALS = -4.5886 > EELEC = -199.6358 EGB = -30.3490 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 9 TIME(PS) = 1000010.009 TEMP(K) = 107.08 PRESS = 0. > Etot = -13.7751 EKtot = 21.8100 EPtot = -35.5851 > BOND = 5.5895 ANGLE = 13.4832 DIHED = 32.2746 > 1-4 NB = 6.3432 1-4 EEL = 141.4135 VDWAALS = -4.5394 > EELEC = -199.8983 EGB = -30.2513 RESTRAINT = 0. > ------------------------------------------------------------------------------ > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 99.59 PRESS = 0. > Etot = -13.7191 EKtot = 20.2859 EPtot = -34.0050 > BOND = 5.9716 ANGLE = 14.9062 DIHED = 31.7918 > 1-4 NB = 6.4038 1-4 EEL = 141.7392 VDWAALS = -4.4783 > EELEC = -200.1829 EGB = -30.1565 RESTRAINT = 0. 141,145c141,145 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 69.94 PRESS = 0. < Etot = -13.4601 EKtot = 14.2464 EPtot = -27.7065 < BOND = 9.6697 ANGLE = 15.4585 DIHED = 33.9962 < 1-4 NB = 6.3492 1-4 EEL = 140.9226 VDWAALS = -4.6180 < EELEC = -199.2828 EGB = -30.2019 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 70.03 PRESS = 0. > Etot = -13.7137 EKtot = 14.2646 EPtot = -27.9783 > BOND = 9.6666 ANGLE = 15.4899 DIHED = 33.9958 > 1-4 NB = 6.3497 1-4 EEL = 140.9104 VDWAALS = -4.6181 > EELEC = -199.2758 EGB = -30.4968 RESTRAINT = 0. 148,152c148,152 < NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 42.15 PRESS = 0. < Etot = 0.1123 EKtot = 8.5857 EPtot = 8.6868 < BOND = 4.2569 ANGLE = 3.5194 DIHED = 1.3064 < 1-4 NB = 0.0603 1-4 EEL = 0.3974 VDWAALS = 0.0606 < EELEC = 0.4721 EGB = 0.2425 RESTRAINT = 0. --- > NSTEP = 10 TIME(PS) = 1000010.010 TEMP(K) = 42.20 PRESS = 0. > Etot = 0.1779 EKtot = 8.5949 EPtot = 8.7484 > BOND = 4.2592 ANGLE = 3.5005 DIHED = 1.3066 > 1-4 NB = 0.0601 1-4 EEL = 0.3858 VDWAALS = 0.0605 > EELEC = 0.4656 EGB = 0.1879 RESTRAINT = 0. --------------------------------------- possible FAILURE: check crambin_md_calc_mulliken.out.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/qmmm2/crambin_2 199c199 < Etot = -1019.2203 EKtot = 17.4915 EPtot = -1036.7117 --- > Etot = -1019.2203 EKtot = 17.4914 EPtot = -1036.7117 --------------------------------------- possible FAILURE: check amoeba_jac.mdout.dif /home/rcw/amber_testing/cvs_tree_28-3-2006/amber9/test/amoeba_jac 206c206 < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013 --- > EKCMT = 0. VIRIAL = 0. VOLUME = 0.0028 ---------------------------------------